N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxamide

• ChemBase编号: 399506
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: c1(c2n(nc1)CCCC2)C(=O)NCC1c2c(CCO1)cccc2
• Canonical SMILES: O=C(c1cnn2c1CCCC2)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C18H21N3O2/c22-18(15-11-20-21-9-4-3-7-16(15)21)19-12-17-14-6-2-1-5-13(14)8-10-23-17/h1-2,5-6,11,17H,3-4,7-10,12H2,(H,19,22)
• InChIKey: NEZRRZBVQLJJBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxamide
• IUPAC传统名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxamide
• 别名: N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.679816
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9456565
• LogD (pH = 7.4): 1.9456942
• Log P: 1.9456949
• 摩尔折射率: 100.1155 cm^3
• 极化性: 33.298084 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.18
• LOG S: -3.33
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 3